GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429328 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.340803 |
| O1 | C12 | 1.373843 |
| O2 | C23 | 1.421661 |
| O2 | C17 | 1.329226 |
| O3 | C17 | 1.198616 |
| O4 | C24 | 1.408256 |
| O4 | N7 | 1.359933 |
| O5 | C20 | 1.323361 |
| O5 | C25 | 1.419044 |
| O6 | C21 | 1.324130 |
| O6 | C26 | 1.418144 |
| N7 | C14 | 1.272221 |
| N8 | C20 | 1.324956 |
| N8 | C19 | 1.312780 |
| N9 | C19 | 1.314726 |
| N9 | C21 | 1.324278 |
| C10 | C11 | 1.399053 |
| C10 | C13 | 1.391169 |
| C10 | C14 | 1.481524 |
| C11 | C12 | 1.390124 |
| C11 | C17 | 1.492022 |
| C12 | C15 | 1.381809 |
| C13 | C16 | 1.384736 |
| C13 | H27 | 1.080788 |
| C14 | C18 | 1.500198 |
| C15 | H28 | 1.081494 |
| C15 | C16 | 1.383607 |
| C16 | H29 | 1.081720 |
| C18 | H31 | 1.090070 |
| C18 | H30 | 1.088032 |
| C18 | H32 | 1.090774 |
| C20 | C22 | 1.387287 |
| C21 | C22 | 1.389916 |
| C22 | H33 | 1.079064 |
| C23 | H35 | 1.089688 |
| C23 | H34 | 1.086369 |
| C23 | H36 | 1.090136 |
| C24 | H39 | 1.092332 |
| C24 | H37 | 1.088627 |
| C24 | H38 | 1.093035 |
| C25 | H41 | 1.087536 |
| C25 | H42 | 1.090736 |
| C25 | H40 | 1.090808 |
| C26 | H45 | 1.087181 |
| C26 | H43 | 1.090767 |
| C26 | H44 | 1.090426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91769817 | Eh |
| Nuclear Repulsion | 2430.93672161 | Eh |
| Electronic Energy | -3705.85441978 | Eh |
| One Electron Energy | -6572.18972274 | Eh |
| Two Electron Energy | 2866.33530296 | Eh |
| Potential Energy | -2544.75590740 | Eh |
| Kinetic Energy | 1269.83820923 | Eh |
| Virial Ratio | 2.00400011 | |
| Dispersion correction | -0.022371582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.76139 | 9.00677 | 0.24538 |
| y | 6.76713 | -6.73718 | 0.02995 |
| z | -3.01886 | 2.12486 | -0.89400 |
| μ [Debye] | 2.35764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91769817 | Eh |
| Final Single Point Energy | -1274.94006975 | |
| Nuclear Repulsion | 2430.93672161 | Eh |
| Dispersion correction | -0.022371582 | Eh |
Report data
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